3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate

C17H24FNO5S — CID 55568409

IUPAC3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCCCOc1ccc(F)cc1
InChIInChI=1S/C17H24FNO5S/c1-2-13-25(21,22)19-10-3-5-16(19)17(20)24-12-4-11-23-15-8-6-14(18)7-9-15/h6-9,16H,2-5,10-13H2,1H3
InChIKeyBVSIFNBFNBHDKW-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.34
Rot. Bonds9

About 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate

3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 55568409) has the molecular formula C17H24FNO5S and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID55568409
Molecular FormulaC17H24FNO5S
Molecular Weight373.45 g/mol
Exact Mass373.14
IUPAC Name3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC1C(=O)OCCCOc1ccc(F)cc1
InChIInChI=1S/C17H24FNO5S/c1-2-13-25(21,22)19-10-3-5-16(19)17(20)24-12-4-11-23-15-8-6-14(18)7-9-15/h6-9,16H,2-5,10-13H2,1H3
InChIKeyBVSIFNBFNBHDKW-UHFFFAOYSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate (CID 55568409) is 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCCC1C(=O)OCCCOc1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is BVSIFNBFNBHDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO5S/c1-2-13-25(21,22)19-10-3-5-16(19)17(20)24-12-4-11-23-15-8-6-14(18)7-9-15/h6-9,16H,2-5,10-13H2,1H3.
What are the key properties of 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate?
3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 373.45 g/mol, XLogP of 2.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 55568409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).